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Showing NP-Card for Triglochinic acid (NP0141254)

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Record Information
Version2.0
Created at2022-06-29 22:19:58 UTC
Updated at2022-06-29 22:19:58 UTC
NP-MRD IDNP0141254
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriglochinic acid
DescriptionTriglochinic acid, also known as triglochinate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Triglochinic acid was first documented in 2019 (PMID: 35516978). Based on a literature review very few articles have been published on Triglochinic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0141254 (Triglochinic acid)


  Mrv1652306302200192D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0141254 (Triglochinic acid)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.3117   -1.8783    0.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.7824    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.2439    0.6131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    0.0088    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.7569    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    0.6067    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -0.3093    0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -1.2994   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -1.2635   -1.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7564   -2.3084    0.2162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1731    1.4052   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    1.3043   -1.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975    2.2893   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876   -0.1166   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637    0.7515    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057   -0.7077    1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    1.4764   -0.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    0.2930    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0045   -0.7722    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -2.4711   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    3.2606   -1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
  6 11  1  0
 11 13  1  0
 11 12  2  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
 10 20  1  0
 13 21  1  0
M  END
Download

3D SDF for NP0141254 (Triglochinic acid)


  Mrv1652306302200192D          

 13 12  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C\C=C(/CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13)/b4-1+

> <INCHI_KEY>
PQFOLJLIMNNJQY-DAFODLJHSA-N

> <FORMULA>
C7H8O6

> <MOLECULAR_WEIGHT>
188.135

> <EXACT_MASS>
188.032087978

$$$$
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3D-SDF for NP0141254 (Triglochinic acid)

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PDB for NP0141254 (Triglochinic acid)
HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   2.667   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.310  -4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -0.000  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0141254 (Triglochinic acid)
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SMILES for NP0141254 (Triglochinic acid)
OC(=O)C\C=C(/CC(O)=O)C(O)=O
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INCHI for NP0141254 (Triglochinic acid)
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13)/b4-1+
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View in JSmol
Synonyms
ValueSource
TriglochinateGenerator
Chemical FormulaC7H8O6
Average Mass188.1350 Da
Monoisotopic Mass188.03209 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
OC(=O)C\C=C(/CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13)/b4-1+
InChI KeyPQFOLJLIMNNJQY-DAFODLJHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62895824  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12444517  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Jing Y, Lai Y, Chen H, Li M, Zhou J, Lan Z: Study on the identification of Pinelliae rhizoma and Pinelliae pedatisectae rhizoma based on the characteristic component triglochinic acid. RSC Adv. 2019 Apr 16;9(21):11774-11780. doi: 10.1039/c9ra01626k. eCollection 2019  Apr 12. [PubMed:35516978  ]